[(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate

C19H25NO4S — CID 71575478

IUPAC[(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESCCCSC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C19H25NO4S/c1-3-12-25-19(23)20-13-16(18(20)22)14(2)24-17(21)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyIRXUABHQJLMTQC-ZBFHGGJFSA-N
MW363.48 g/mol
LogP3.66
Rot. Bonds8

About [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate

[(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate (PubChem CID 71575478) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate
PubChem CID71575478
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESCCCSC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C19H25NO4S/c1-3-12-25-19(23)20-13-16(18(20)22)14(2)24-17(21)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyIRXUABHQJLMTQC-ZBFHGGJFSA-N
XLogP3.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate (CID 71575478) is [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate is CCCSC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate?
The InChIKey is IRXUABHQJLMTQC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-3-12-25-19(23)20-13-16(18(20)22)14(2)24-17(21)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate?
[(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate has a molecular weight of 363.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S)-2-oxo-1-propylsulfanylcarbonylazetidin-3-yl]ethyl] 4-phenylbutanoate is sourced from PubChem (CID 71575478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).